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PrDy(HoSe2)2

Alexandria ALEX

Alex-ID: agm004778445 · Space group: P2/m (#10)

Basic Information

Formula
PrDy(HoSe2)2
Alex-ID
agm004778445
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
197.09
ų
Cell a
4.0453
Å
Cell b
7.2063
Å
Cell c
7.1334
Å
α angle
71.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy(HoSe2)2
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.7496
eV/atom
Corrected total energy
-46.5041
eV
Raw total energy
-46.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.5535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Dy3Ho2Se5 Pr2Ho3Se5 Dy4HoSe5

Computed at

2022-07-20 17:11:59.778944

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004778445).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004778445
data_agm004778445
_cell_length_a     4.04528
_cell_length_b     7.20633
_cell_length_c     7.13342
_cell_angle_alpha  71.40188
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       197.09144
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.76333 0.73821 1.00000
  Se2 Se 1.00000 0.23667 0.26178 1.00000
  Se3 Se 0.50000 0.75769 0.25461 1.00000
  Se4 Se 0.50000 0.24231 0.74539 1.00000
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